4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile

• ChemBase编号: 676705
• 分子式: C22H15N5S
• 平均质量: 381.453
• 单一同位素质量: 381.10481651
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)Cc1nc2n(c1)ccs2
• Canonical SMILES: N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C22H15N5S/c23-12-16-6-8-18(9-7-16)21-20(17-4-2-1-3-5-17)24-15-27(21)14-19-13-26-10-11-28-22(26)25-19/h1-11,13,15H,14H2
• InChIKey: VPWAADUMULDSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile
• IUPAC传统名: 4-(3-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenylimidazol-4-yl)benzonitrile
• 别名: 4-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.927108
• LogD (pH = 7.4): 4.1567597
• Log P: 4.1608
• 摩尔折射率: 120.9538 cm^3
• 极化性: 43.90772 Å^3
• 极化表面积: 58.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.34
• 极化表面积: 58.91 Å^2
• 可自由旋转的化学键: 4